(3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(2-methylpropyl)piperidine-3-carboxylic acid

• ChemBase编号: 498634
• 分子式: C17H23FN2O3
• 平均质量: 322.3745232
• 单一同位素质量: 322.16927083
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)O)CN(C1)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)Nc1ccc(cc1)F)C
• InChI: InChI=1S/C17H23FN2O3/c1-11(2)8-20-9-12(7-13(10-20)17(22)23)16(21)19-15-5-3-14(18)4-6-15/h3-6,11-13H,7-10H2,1-2H3,(H,19,21)(H,22,23)/t12-,13+/m1/s1
• InChIKey: QVPWCQWUFAXBCX-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(2-methylpropyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(2-methylpropyl)piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-5-{[(4-fluorophenyl)amino]carbonyl}-1-isobutyl-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3270135
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.11398311
• LogD (pH = 7.4): -0.11228534
• Log P: -0.11191471
• 摩尔折射率: 86.5398 cm^3
• 极化性: 32.793495 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.47
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5